(11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one

C21H23N5O — CID 163834753

IUPAC(11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one
SMILESCC1Nc2cccc3c2N/C1=N\[C@H](C)/C=C\CC1CNC(=O)c2cc-3[nH]c21
InChIInChI=1S/C21H23N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11-13,24-25H,6,10H2,1-2H3,(H,22,27)(H,23,26)/b5-3-/t11-,12?,13?/m1/s1
InChIKeyOGUBETIUXOOBKZ-BEIBFZRPSA-N
MW361.45 g/mol
LogP3.48
Rot. Bonds

About (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one

(11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one (PubChem CID 163834753) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one.

Molecular Properties

Compound Name(11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one
PubChem CID163834753
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one
SMILESCC1Nc2cccc3c2N/C1=N\[C@H](C)/C=C\CC1CNC(=O)c2cc-3[nH]c21
InChIInChI=1S/C21H23N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11-13,24-25H,6,10H2,1-2H3,(H,22,27)(H,23,26)/b5-3-/t11-,12?,13?/m1/s1
InChIKeyOGUBETIUXOOBKZ-BEIBFZRPSA-N
XLogP3.48
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one?
The IUPAC name of (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one (CID 163834753) is (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one.
What is the SMILES notation for (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one?
The canonical SMILES for (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one is CC1Nc2cccc3c2N/C1=N\[C@H](C)/C=C\CC1CNC(=O)c2cc-3[nH]c21.
What is the InChIKey of (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one?
The InChIKey is OGUBETIUXOOBKZ-BEIBFZRPSA-N. The full InChI is InChI=1S/C21H23N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11-13,24-25H,6,10H2,1-2H3,(H,22,27)(H,23,26)/b5-3-/t11-,12?,13?/m1/s1.
What are the key properties of (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one?
(11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one has a molecular weight of 361.45 g/mol, XLogP of 3.48, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,13R)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,14,18,20-heptaen-6-one is sourced from PubChem (CID 163834753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).